(7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol

C19H19F3N2O2 — CID 90967646

IUPAC(7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol
SMILESCCCN1CC2C=C[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H19F3N2O2/c1-2-8-23-10-11-6-7-14(23)16-15(11)17(25)24(18(16)26)13-5-3-4-12(9-13)19(20,21)22/h3-7,9,11,14,25-26H,2,8,10H2,1H3/t11?,14-/m1/s1
InChIKeyMVVVKFKXHMNJKH-SBXXRYSUSA-N
MW364.37 g/mol
LogP4.33
Rot. Bonds3

About (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol

(7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol (PubChem CID 90967646) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol.

Molecular Properties

Compound Name(7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol
PubChem CID90967646
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name(7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol
SMILESCCCN1CC2C=C[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H19F3N2O2/c1-2-8-23-10-11-6-7-14(23)16-15(11)17(25)24(18(16)26)13-5-3-4-12(9-13)19(20,21)22/h3-7,9,11,14,25-26H,2,8,10H2,1H3/t11?,14-/m1/s1
InChIKeyMVVVKFKXHMNJKH-SBXXRYSUSA-N
XLogP4.33
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol?
The IUPAC name of (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol (CID 90967646) is (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol.
What is the SMILES notation for (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol?
The canonical SMILES for (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol is CCCN1CC2C=C[C@@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol?
The InChIKey is MVVVKFKXHMNJKH-SBXXRYSUSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-2-8-23-10-11-6-7-14(23)16-15(11)17(25)24(18(16)26)13-5-3-4-12(9-13)19(20,21)22/h3-7,9,11,14,25-26H,2,8,10H2,1H3/t11?,14-/m1/s1.
What are the key properties of (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol?
(7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol has a molecular weight of 364.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-propyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene-3,5-diol is sourced from PubChem (CID 90967646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).